2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

C34H31F6N3O5 — CID 146565439

IUPAC2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
SMILESCCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3c2CCCO3)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H31F6N3O5/c1-4-27(34(38,39)40)41-19-14-23(36)29(24(37)15-19)31(44)42-25(33(46)47)12-17-7-9-21(30-20(17)6-5-11-48-30)28-16(2)22-13-18(35)8-10-26(22)43(3)32(28)45/h7-10,13-15,25,27,41H,4-6,11-12H2,1-3H3,(H,42,44)(H,46,47)
InChIKeySBALKWGSNRNRAV-UHFFFAOYSA-N
MW675.63 g/mol
LogP6.43
Rot. Bonds9

About 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (PubChem CID 146565439) has the molecular formula C34H31F6N3O5 and a molecular weight of 675.63 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
PubChem CID146565439
Molecular FormulaC34H31F6N3O5
Molecular Weight675.63 g/mol
Exact Mass675.22
IUPAC Name2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
SMILESCCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3c2CCCO3)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C34H31F6N3O5/c1-4-27(34(38,39)40)41-19-14-23(36)29(24(37)15-19)31(44)42-25(33(46)47)12-17-7-9-21(30-20(17)6-5-11-48-30)28-16(2)22-13-18(35)8-10-26(22)43(3)32(28)45/h7-10,13-15,25,27,41H,4-6,11-12H2,1-3H3,(H,42,44)(H,46,47)
InChIKeySBALKWGSNRNRAV-UHFFFAOYSA-N
XLogP6.43
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.63
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (CID 146565439) is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C)c4cc(F)ccc4n(C)c3=O)c3c2CCCO3)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The InChIKey is SBALKWGSNRNRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N3O5/c1-4-27(34(38,39)40)41-19-14-23(36)29(24(37)15-19)31(44)42-25(33(46)47)12-17-7-9-21(30-20(17)6-5-11-48-30)28-16(2)22-13-18(35)8-10-26(22)43(3)32(28)45/h7-10,13-15,25,27,41H,4-6,11-12H2,1-3H3,(H,42,44)(H,46,47).
What are the key properties of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid has a molecular weight of 675.63 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is sourced from PubChem (CID 146565439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).